My Community

I have meet a problem with a LELF = T run that after the electron steps were converged, the job was keeping running for a absolutely abnormal long period. So I have to kill the job.

after that, the output files list contains CHG CHGCAR WAVCAR OUTCAR OSIZCAR as usual. But with empty DOSCAR , ELFCAR, CONTCAR, EIGENVAL,XDATCAR and vasprunxml.

cp scf/* elf/

INCAR was revised as below:

ICHARG = 11
LELF = T
LWAVE = F

The system is a slab with 81 atoms including 27 CeO2 unit.PAW+U was considerated.


I have tested ELF run with a SO2 molecule in a box. This work could be finshid successfully.

My questions are :
ELF could be calculated within a ICHARG = 11 Non-scf run?
Are there any suggestions for my system to run the ELF calculation?

Thanks!

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